REMARK Name = BDB009902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.714 -1.231 0.436 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.369 -1.534 0.234 0.00 0.00 +0.129 A ATOM 3 C LIG 1 -0.009 -2.750 -0.322 0.00 0.00 +0.184 A ATOM 4 N LIG 1 1.343 -2.865 -0.444 0.00 0.00 -0.208 NA ATOM 5 C LIG 1 1.853 -1.744 0.031 0.00 0.00 +0.144 A ATOM 6 N LIG 1 -0.878 -3.703 -0.683 0.00 0.00 -0.200 NA ATOM 7 C LIG 1 -2.147 -3.361 -0.430 0.00 0.00 +0.242 A ATOM 8 N LIG 1 0.839 -0.913 0.482 0.00 0.00 -0.315 N ATOM 9 N LIG 1 -2.589 -2.198 0.104 0.00 0.00 -0.205 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.292 -1.483 0.123 0.00 0.00 +0.018 A ATOM 11 C LIG 1 4.120 -2.437 0.729 0.00 0.00 +0.012 A ATOM 12 C LIG 1 5.498 -2.225 0.835 0.00 0.00 +0.013 A ATOM 13 C LIG 1 6.080 -1.060 0.316 0.00 0.00 +0.055 A ATOM 14 C LIG 1 5.253 -0.112 -0.304 0.00 0.00 +0.013 A ATOM 15 C LIG 1 3.874 -0.326 -0.408 0.00 0.00 +0.012 A BRANCH 13 16 ATOM 16 C LIG 1 7.564 -0.816 0.444 0.00 0.00 +0.417 C ATOM 17 F LIG 1 8.084 -0.131 -0.612 0.00 0.00 -0.166 F ATOM 18 F LIG 1 7.869 -0.084 1.551 0.00 0.00 -0.166 F ATOM 19 F LIG 1 8.294 -1.962 0.540 0.00 0.00 -0.166 F ENDBRANCH 13 16 ENDBRANCH 5 10 BRANCH 1 20 ATOM 20 N LIG 1 -2.143 -0.019 0.958 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -1.551 0.749 0.665 0.00 0.00 +0.148 HD BRANCH 20 23 ATOM 22 C LIG 1 -4.414 -0.490 1.850 0.00 0.00 +0.028 C ATOM 23 C LIG 1 -3.558 0.370 0.925 0.00 0.00 +0.072 C BRANCH 23 24 ATOM 24 C LIG 1 -4.036 0.548 -0.497 0.00 0.00 +0.009 C ATOM 25 C LIG 1 -5.468 0.920 -0.803 0.00 0.00 +0.005 C ATOM 26 C LIG 1 -4.941 -0.427 -1.210 0.00 0.00 +0.005 C ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 1 20 BRANCH 7 27 ATOM 27 C LIG 1 -3.185 -4.393 -0.787 0.00 0.00 +0.375 C ATOM 28 O LIG 1 -2.989 -5.489 -1.284 0.00 0.00 -0.242 OA BRANCH 27 29 ATOM 29 O LIG 1 -4.452 -4.008 -0.502 0.00 0.00 -0.475 OA ATOM 30 H LIG 1 -4.993 -4.775 -0.782 0.00 0.00 +0.296 HD ENDBRANCH 27 29 ENDBRANCH 7 27 BRANCH 8 31 ATOM 31 C LIG 1 1.024 0.314 1.247 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.795 1.592 0.465 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.757 2.799 1.182 0.00 0.00 +0.006 A ATOM 34 C LIG 1 0.543 4.017 0.532 0.00 0.00 +0.013 A ATOM 35 C LIG 1 0.373 4.062 -0.858 0.00 0.00 +0.055 A ATOM 36 C LIG 1 0.408 2.861 -1.578 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.623 1.642 -0.927 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 0.118 5.374 -1.562 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -1.210 5.648 -1.673 0.00 0.00 -0.166 F ATOM 40 F LIG 1 0.617 5.404 -2.829 0.00 0.00 -0.166 F ATOM 41 F LIG 1 0.670 6.441 -0.919 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 8 31 TORSDOF 10